8-chloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline

• ChemBase ID: 100401
• Molecular Formular: C15H15ClF3N3
• Molecular Mass: 329.7479096
• Monoisotopic Mass: 329.09065984
• SMILES: n1c(cc(c2c1c(ccc2)Cl)N1CCCNCC1)C(F)(F)F
• Canonical SMILES: Clc1cccc2c1nc(cc2N1CCNCCC1)C(F)(F)F
• InChI: InChI=1S/C15H15ClF3N3/c16-11-4-1-3-10-12(22-7-2-5-20-6-8-22)9-13(15(17,18)19)21-14(10)11/h1,3-4,9,20H,2,5-8H2
• InChIKey: HLGYKCYPLDZBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• IUPAC Traditional name: 8-chloro-4-(1,4-diazepan-1-yl)-2-(trifluoromethyl)quinoline
• Synonyms: 1-[8-Chloro-2-(trifluoromethyl)quinol-4-yl]homopiperazine 97%

Database IDs

• MDL Number: MFCD03094530
• PubChem SID: 162086464
• PubChem CID: 2773916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44058576
• LogD (pH = 7.4): 1.4383999
• Log P: 3.6307192
• Molar Refractivity: 80.4352 cm^3
• Polarizability: 30.98205 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant